Keywords: مجموعه پایه; Electrostatic potentials; Molecular surfaces; Quantitative analysis; Methods; Basis sets;
مقالات ISI مجموعه پایه (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: مجموعه پایه; Quantum chemistry; Symbolic manipulation; Efficient code generation; Basis sets; Maple; Macrofort; MATLAB; Scilab
Theoretical structure and vibrational spectra of ciprofloxacin: Density functional theory study
Keywords: مجموعه پایه; DFT; Basis sets; WLS; Molecular structure; Vibrational spectra; Ciprofloxacin
Density functional theory study on the molecular structure and vibration spectra of fenbufen
Keywords: مجموعه پایه; DFT; Basis sets; WLS; Molecular structure; Vibration spectra; Fenbufen
Comparison of DFT methods for molecular structure and vibration spectra of ofloxacin calculations
Keywords: مجموعه پایه; DFT; Basis sets; Molecular structure; Vibration spectra; Ofloxacin
Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)
Keywords: مجموعه پایه; DFT; Basis sets; Molecular structure; Vibration spectra; Serotonin
Density functional theory calculations on the molecular structures and vibration spectra of platinum(II) antitumor drugs
Keywords: مجموعه پایه; DFT; Vibration spectra; Cisplatin; Structure; Basis sets
DFT calculation of molecular structures and vibrational spectra of antitumor drugs: cis-[Pt(CH3CN)2Cl2]
Keywords: مجموعه پایه; DFT; Basis sets; Vibrational spectra; cis-[Pt(CH3CN)2Cl2]; Antitumor drug;
Technical NoteInvestigating hemodynamic response variability at the group level using basis functions
Keywords: مجموعه پایه; fMRI; Hemodynamic response; Delay; Brain imaging; Basis sets; Group analysis;
Quantum DFT and DF-DFT study of vibrational spectra of sulfuric acid, sulfuric acid monohydrate, formic acid and its cyclic dimer
Keywords: مجموعه پایه; DFT methods; Density fitting; Basis sets; Scaling factors; Cluster thermochemistry; Sulfuric acid; Sulfuric acid monohydrate; Formic acid dimer;
Comparison of theoretical and experimental studies of infrared spectral data for the 5-membered ring heterocycles
Keywords: مجموعه پایه; Anharmonic frequencies; Infrared absorption; Raman spectroscopy; Basis sets; Theoretical calculations
Theoretical and experimental study of the infrared spectrum of isonicotinamide
Keywords: مجموعه پایه; Isonicotinamide; Basis sets; HFR method; B3LYP level; Infrared spectrum;
Computational study of the infrared spectrum of acetic acid, its cyclic dimer, and its methyl ester
Keywords: مجموعه پایه; IR spectra; Acetic acid; Methyl ester; Density functional theory; Basis sets;
Liu-Parr-Nagy analysis on density functional theory calculations of spin densities in first-row atoms and diatomic hydrides
Keywords: مجموعه پایه; Liu-Parr-Nagy analysis; Spin density at nucleus; Density functional theory; Exchange- and correlation-functionals; Basis sets;